methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate

C13H15FO2 — CID 139381571

IUPACmethyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(C)c(F)c2)C1
InChIInChI=1S/C13H15FO2/c1-8-3-4-9(7-12(8)14)10-5-11(6-10)13(15)16-2/h3-4,7,10-11H,5-6H2,1-2H3
InChIKeyYRDJUPAEPKRRAD-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.80
Rot. Bonds2

About methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate

methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate (PubChem CID 139381571) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate
PubChem CID139381571
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Namemethyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(c2ccc(C)c(F)c2)C1
InChIInChI=1S/C13H15FO2/c1-8-3-4-9(7-12(8)14)10-5-11(6-10)13(15)16-2/h3-4,7,10-11H,5-6H2,1-2H3
InChIKeyYRDJUPAEPKRRAD-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate (CID 139381571) is methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate is COC(=O)C1CC(c2ccc(C)c(F)c2)C1.
What is the InChIKey of methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate?
The InChIKey is YRDJUPAEPKRRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c1-8-3-4-9(7-12(8)14)10-5-11(6-10)13(15)16-2/h3-4,7,10-11H,5-6H2,1-2H3.
What are the key properties of methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate?
methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate has a molecular weight of 222.26 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-fluoro-4-methylphenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 139381571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).